3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide

C17H28N4O2 — CID 138982132

IUPAC3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/C(C)(C)C)NC(C)(C)C)cc1N
InChIInChI=1S/C17H28N4O2/c1-16(2,3)20-15(21-17(4,5)6)19-14(22)11-8-9-13(23-7)12(18)10-11/h8-10H,18H2,1-7H3,(H2,19,20,21,22)
InChIKeyLIAAISPKIXXFSC-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.55
Rot. Bonds2

About 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide

3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide (PubChem CID 138982132) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide
PubChem CID138982132
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/C(C)(C)C)NC(C)(C)C)cc1N
InChIInChI=1S/C17H28N4O2/c1-16(2,3)20-15(21-17(4,5)6)19-14(22)11-8-9-13(23-7)12(18)10-11/h8-10H,18H2,1-7H3,(H2,19,20,21,22)
InChIKeyLIAAISPKIXXFSC-UHFFFAOYSA-N
XLogP2.55
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide?
The IUPAC name of 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide (CID 138982132) is 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide.
What is the SMILES notation for 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide?
The canonical SMILES for 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide is COc1ccc(C(=O)N/C(=N/C(C)(C)C)NC(C)(C)C)cc1N.
What is the InChIKey of 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide?
The InChIKey is LIAAISPKIXXFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-16(2,3)20-15(21-17(4,5)6)19-14(22)11-8-9-13(23-7)12(18)10-11/h8-10H,18H2,1-7H3,(H2,19,20,21,22).
What are the key properties of 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide?
3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide has a molecular weight of 320.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(N,N'-ditert-butylcarbamimidoyl)-4-methoxybenzamide is sourced from PubChem (CID 138982132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).